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	hartrees
Energy at 0K	-3073.061908
Energy at 298.15K	-3073.067094
HF Energy	-3073.061908
Nuclear repulsion energy	216.868310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3051	3051	4.26
2	A'	1396	1396	0.07
3	A'	1198	1198	43.94
4	A'	709	709	97.95
5	A'	580	580	43.55
6	A'	217	217	0.19
7	A"	3132	3132	0.30
8	A"	1104	1104	0.00
9	A"	825	825	3.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.028	0.000
Br2	0.841	-0.736	0.000
Cl3	-1.770	0.971	0.000
H4	0.334	1.537	0.906
H5	0.334	1.537	-0.906

	C1	Br2	Cl3	H4	H5
C1		1.9533	1.7713	1.0913	1.0913
Br2	1.9533		3.1193	2.4980	2.4980
Cl3	1.7713	3.1193		2.3600	2.3600
H4	1.0913	2.4980	2.3600		1.8112
H5	1.0913	2.4980	2.3600	1.8112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	113.660	Br2	C1	H4	106.816
Br2	C1	H5	106.816	Cl3	C1	H4	108.726
Cl3	C1	H5	108.726	H4	C1	H5	112.154

All results from a given calculation for CH₂BrCl (Methane, bromochloro-)

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.162
2	Br	-0.085
3	Cl	-0.089
4	H	0.168
5	H	0.168

	x	y	z	Total
	0.704	1.355	0.000	1.527
CHELPG
AIM
ESP

	x	y	z
x	8.036	-1.615	0.000
y	-1.615	7.051	0.000
z	0.000	0.000	5.018

<r²>	149.092
(<r²>)^1/2	12.210

All results from a given calculation for CH2BrCl (Methane, bromochloro-)

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CH₂BrCl (Methane, bromochloro-)